Verrucosin C Structure Elucidation

The structure of Verrucosin C (C₂₉H₄₁O₇S⁻) was quickly and unambiguously elucidated using Structure Elucidator in fully automatic mode. This was possible due to the comprehensiveness of the initial data set provided, including 2D NMR spectroscopic data.

The complex and unusual structure of Canumycin C (molecular formula C₂₅H₂₆Cl₂O₆) was determined with Structure Elucidation Suite in 12 minutes. Of note, is that when the evident three carbonyl groups were drawn manually in the MCD, the same 107 structures were generated in 40s, demonstrating the usefulness of imposing constraints that cannot lead to mistaken solutions.

Plaza et al [1] isolated two new unusual depsipeptides, aetheramides A and B. Here we will discuss the computer-assisted structure elucidation (CASE) of aetheramide B (molecular formula C₄₁H₅₄N₂O₉) using ACD/Structure Elucidator.

An aqueous extract of the roots of I. indigotica has been investigated by Chen and co-workers. In this work, the authors isolated and structurally characterized an indole alkaloid containing unusual dihydrothiopyran and 1,2,4-thiadiazole rings (molecular formula C₁₈H₁₇N₃O₂S₂).

Kim et al isolated and identified two unprecedented phosphorus-containing iodinated polyacetylenes, Phosphoiodyn A and B, from a Korean marine sponge Placospongia sp. Here we will describe the structural elucidation of Phosphoiodyn A (molecular formula C₁₆H₂₄O₄PI).

Tang et al carried out a phytochemical investigation on the stems of T. flavidus collected in China. They reported the identification of five degraded diterpenoids, including the tetranorditerpenoid dimers trigoflavidols A and B. Spectroscopic data acquired for Trigoflavidol A (molecular formula C₃₅H₃₂O₁₀), possessing a rearrangement skeleton with a spiroketal core moiety, was used for challenging ACD/Structure Elucidator Suite.

Studies aimed at the discovery of trace alkaloids in S. nux-vomica led Fu and co-workers to the isolation of Strynuxlines A and B, two novel alkaloids possessing an unprecedented skeleton with a 6/5/9/6/7/6 hexacyclic ring system. Here we will describe how Strynuxlines A (molecular formula C₂₃H₂₄N₂O₅) could be identified with the assistance of a CASE-based approach using ACD/Structure Elucidator Suite.

Callyspongiolide Macrolides have been reported from various marine macroorganisms, but are especially prominent for marine sponges. Many macrolides display potent anti-proliferative properties against cancer cells, making them promising leads for the development of new chemo-therapeutic agents. Due to their unusual structures and pronounced bioactivity, these compounds continue to be exciting targets for realizing a total...